(2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide

C30H44N4O10 — CID 141460707

About (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide

(2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide (PubChem CID 141460707) has the molecular formula C30H44N4O10 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide
• PubChem CID: 141460707
• Molecular Formula: C30H44N4O10
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.31
• IUPAC Name: (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CO)(CO)CO)c2)o1)[C@@H](CC)C(=O)NO
• InChI: InChI=1S/C30H44N4O10/c1-4-7-8-9-23(22(5-2)28(40)34-42)27(39)31-18-32-29(41)25-11-10-24(44-25)19-12-20(14-21(13-19)43-6-3)26(38)33-30(15-35,16-36)17-37/h10-14,22-23,35-37,42H,4-9,15-18H2,1-3H3,(H,31,39)(H,32,41)(H,33,38)(H,34,40)/t22-,23-/m1/s1
• InChIKey: MVUOHOFMKWXEOO-DHIUTWEWSA-N
• XLogP: 1.32
• TPSA: 219.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide?

The IUPAC name of (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide (CID 141460707) is (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide.

What is the SMILES notation for (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide?

The canonical SMILES for (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CO)(CO)CO)c2)o1)[C@@H](CC)C(=O)NO.

What is the InChIKey of (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide?

The InChIKey is MVUOHOFMKWXEOO-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H44N4O10/c1-4-7-8-9-23(22(5-2)28(40)34-42)27(39)31-18-32-29(41)25-11-10-24(44-25)19-12-20(14-21(13-19)43-6-3)26(38)33-30(15-35,16-36)17-37/h10-14,22-23,35-37,42H,4-9,15-18H2,1-3H3,(H,31,39)(H,32,41)(H,33,38)(H,34,40)/t22-,23-/m1/s1.

What are the key properties of (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide?

(2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide has a molecular weight of 620.70 g/mol, XLogP of 1.32, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-ethoxyphenyl]furan-2-carbonyl]amino]methyl]-3-ethyl-N'-hydroxy-2-pentylbutanediamide is sourced from PubChem (CID 141460707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).